CONFLIST BDL        BDLBK BDL01 BDL+1 

NATOM    BDLBK      5
NATOM    BDL01      79
NATOM    BDL+1      79

IATOM    BDLBK  C1  0
IATOM    BDLBK  C2  1
IATOM    BDLBK  C3  2
IATOM    BDLBK  C4  3
IATOM    BDLBK  C5  4
IATOM    BDL01 MG   0
IATOM    BDL01  CHA 1
IATOM    BDL01  CHB 2
IATOM    BDL01  CHC 3
IATOM    BDL01  CHD 4
IATOM    BDL01  HHB 5
IATOM    BDL01  HHC 6
IATOM    BDL01  HHD 7
IATOM    BDL01  N A 8
IATOM    BDL01  C1A 9
IATOM    BDL01  C2A 10
IATOM    BDL01  C3A 11
IATOM    BDL01  C4A 12
IATOM    BDL01  CMA 13
IATOM    BDL01  CAA 14
IATOM    BDL01  CBA 15
IATOM    BDL01  CGA 16
IATOM    BDL01  O1A 17
IATOM    BDL01  O2A 18
IATOM    BDL01 1HMA 19
IATOM    BDL01 2HMA 20
IATOM    BDL01 3HMA 21
IATOM    BDL01  H2A 22
IATOM    BDL01  H3A 23
IATOM    BDL01 1HAA 24
IATOM    BDL01 2HAA 25
IATOM    BDL01 1HBA 26
IATOM    BDL01 2HBA 27
IATOM    BDL01  N B 28
IATOM    BDL01  C1B 29
IATOM    BDL01  C2B 30
IATOM    BDL01  C3B 31
IATOM    BDL01  C4B 32
IATOM    BDL01  CMB 33
IATOM    BDL01  CAB 34
IATOM    BDL01  CBB 35
IATOM    BDL01  OBB 36
IATOM    BDL01 1HMB 37
IATOM    BDL01 2HMB 38
IATOM    BDL01 3HMB 39
IATOM    BDL01 1HBB 40
IATOM    BDL01 2HBB 41
IATOM    BDL01 3HBB 42
IATOM    BDL01  N C 43
IATOM    BDL01  C1C 44
IATOM    BDL01  C2C 45
IATOM    BDL01  C3C 46
IATOM    BDL01  C4C 47
IATOM    BDL01  CMC 48
IATOM    BDL01  CAC 49
IATOM    BDL01  CBC 50
IATOM    BDL01 1HMC 51
IATOM    BDL01 2HMC 52
IATOM    BDL01 3HMC 53
IATOM    BDL01  HAC 54
IATOM    BDL01  H2C 55
IATOM    BDL01 1HBC 56
IATOM    BDL01 2HBC 57
IATOM    BDL01 3HBC 58
IATOM    BDL01  N D 59
IATOM    BDL01  C1D 60
IATOM    BDL01  C2D 61
IATOM    BDL01  C3D 62
IATOM    BDL01  C4D 63
IATOM    BDL01  CMD 64
IATOM    BDL01  CAD 65
IATOM    BDL01  OBD 66
IATOM    BDL01  CBD 67
IATOM    BDL01  CGD 68
IATOM    BDL01  O1D 69
IATOM    BDL01  O2D 70
IATOM    BDL01  CED 71
IATOM    BDL01 1HMD 72
IATOM    BDL01 2HMD 73
IATOM    BDL01 3HMD 74
IATOM    BDL01  HBD 75
IATOM    BDL01 1HED 76
IATOM    BDL01 2HED 77
IATOM    BDL01 3HED 78
IATOM    BDL+1 MG   0
IATOM    BDL+1  CHA 1
IATOM    BDL+1  CHB 2
IATOM    BDL+1  CHC 3
IATOM    BDL+1  CHD 4
IATOM    BDL+1  HHB 5
IATOM    BDL+1  HHC 6
IATOM    BDL+1  HHD 7
IATOM    BDL+1  N A 8
IATOM    BDL+1  C1A 9
IATOM    BDL+1  C2A 10
IATOM    BDL+1  C3A 11
IATOM    BDL+1  C4A 12
IATOM    BDL+1  CMA 13
IATOM    BDL+1  CAA 14
IATOM    BDL+1  CBA 15
IATOM    BDL+1  CGA 16
IATOM    BDL+1  O1A 17
IATOM    BDL+1  O2A 18
IATOM    BDL+1 1HMA 19
IATOM    BDL+1 2HMA 20
IATOM    BDL+1 3HMA 21
IATOM    BDL+1  H2A 22
IATOM    BDL+1  H3A 23
IATOM    BDL+1 1HAA 24
IATOM    BDL+1 2HAA 25
IATOM    BDL+1 1HBA 26
IATOM    BDL+1 2HBA 27
IATOM    BDL+1  N B 28
IATOM    BDL+1  C1B 29
IATOM    BDL+1  C2B 30
IATOM    BDL+1  C3B 31
IATOM    BDL+1  C4B 32
IATOM    BDL+1  CMB 33
IATOM    BDL+1  CAB 34
IATOM    BDL+1  CBB 35
IATOM    BDL+1  OBB 36
IATOM    BDL+1 1HMB 37
IATOM    BDL+1 2HMB 38
IATOM    BDL+1 3HMB 39
IATOM    BDL+1 1HBB 40
IATOM    BDL+1 2HBB 41
IATOM    BDL+1 3HBB 42
IATOM    BDL+1  N C 43
IATOM    BDL+1  C1C 44
IATOM    BDL+1  C2C 45
IATOM    BDL+1  C3C 46
IATOM    BDL+1  C4C 47
IATOM    BDL+1  CMC 48
IATOM    BDL+1  CAC 49
IATOM    BDL+1  CBC 50
IATOM    BDL+1 1HMC 51
IATOM    BDL+1 2HMC 52
IATOM    BDL+1 3HMC 53
IATOM    BDL+1  HAC 54
IATOM    BDL+1  H2C 55
IATOM    BDL+1 1HBC 56
IATOM    BDL+1 2HBC 57
IATOM    BDL+1 3HBC 58
IATOM    BDL+1  N D 59
IATOM    BDL+1  C1D 60
IATOM    BDL+1  C2D 61
IATOM    BDL+1  C3D 62
IATOM    BDL+1  C4D 63
IATOM    BDL+1  CMD 64
IATOM    BDL+1  CAD 65
IATOM    BDL+1  OBD 66
IATOM    BDL+1  CBD 67
IATOM    BDL+1  CGD 68
IATOM    BDL+1  O1D 69
IATOM    BDL+1  O2D 70
IATOM    BDL+1  CED 71
IATOM    BDL+1 1HMD 72
IATOM    BDL+1 2HMD 73
IATOM    BDL+1 3HMD 74
IATOM    BDL+1  HBD 75
IATOM    BDL+1 1HED 76
IATOM    BDL+1 2HED 77
IATOM    BDL+1 3HED 78

ATOMNAME BDLBK    0  C1 
ATOMNAME BDLBK    1  C2 
ATOMNAME BDLBK    2  C3 
ATOMNAME BDLBK    3  C4 
ATOMNAME BDLBK    4  C5 
ATOMNAME BDL01    0 MG  
ATOMNAME BDL01    1  CHA
ATOMNAME BDL01    2  CHB
ATOMNAME BDL01    3  CHC
ATOMNAME BDL01    4  CHD
ATOMNAME BDL01    5  HHB
ATOMNAME BDL01    6  HHC
ATOMNAME BDL01    7  HHD
ATOMNAME BDL01    8  N A
ATOMNAME BDL01    9  C1A
ATOMNAME BDL01   10  C2A
ATOMNAME BDL01   11  C3A
ATOMNAME BDL01   12  C4A
ATOMNAME BDL01   13  CMA
ATOMNAME BDL01   14  CAA
ATOMNAME BDL01   15  CBA
ATOMNAME BDL01   16  CGA
ATOMNAME BDL01   17  O1A
ATOMNAME BDL01   18  O2A
ATOMNAME BDL01   19 1HMA
ATOMNAME BDL01   20 2HMA
ATOMNAME BDL01   21 3HMA
ATOMNAME BDL01   22  H2A
ATOMNAME BDL01   23  H3A
ATOMNAME BDL01   24 1HAA
ATOMNAME BDL01   25 2HAA
ATOMNAME BDL01   26 1HBA
ATOMNAME BDL01   27 2HBA
ATOMNAME BDL01   28  N B
ATOMNAME BDL01   29  C1B
ATOMNAME BDL01   30  C2B
ATOMNAME BDL01   31  C3B
ATOMNAME BDL01   32  C4B
ATOMNAME BDL01   33  CMB
ATOMNAME BDL01   34  CAB
ATOMNAME BDL01   35  CBB
ATOMNAME BDL01   36  OBB
ATOMNAME BDL01   37 1HMB
ATOMNAME BDL01   38 2HMB
ATOMNAME BDL01   39 3HMB
ATOMNAME BDL01   40 1HBB
ATOMNAME BDL01   41 2HBB
ATOMNAME BDL01   42 3HBB
ATOMNAME BDL01   43  N C
ATOMNAME BDL01   44  C1C
ATOMNAME BDL01   45  C2C
ATOMNAME BDL01   46  C3C
ATOMNAME BDL01   47  C4C
ATOMNAME BDL01   48  CMC
ATOMNAME BDL01   49  CAC
ATOMNAME BDL01   50  CBC
ATOMNAME BDL01   51 1HMC
ATOMNAME BDL01   52 2HMC
ATOMNAME BDL01   53 3HMC
ATOMNAME BDL01   54  HAC
ATOMNAME BDL01   55  H2C
ATOMNAME BDL01   56 1HBC
ATOMNAME BDL01   57 2HBC
ATOMNAME BDL01   58 3HBC
ATOMNAME BDL01   59  N D
ATOMNAME BDL01   60  C1D
ATOMNAME BDL01   61  C2D
ATOMNAME BDL01   62  C3D
ATOMNAME BDL01   63  C4D
ATOMNAME BDL01   64  CMD
ATOMNAME BDL01   65  CAD
ATOMNAME BDL01   66  OBD
ATOMNAME BDL01   67  CBD
ATOMNAME BDL01   68  CGD
ATOMNAME BDL01   69  O1D
ATOMNAME BDL01   70  O2D
ATOMNAME BDL01   71  CED
ATOMNAME BDL01   72 1HMD
ATOMNAME BDL01   73 2HMD
ATOMNAME BDL01   74 3HMD
ATOMNAME BDL01   75  HBD
ATOMNAME BDL01   76 1HED
ATOMNAME BDL01   77 2HED
ATOMNAME BDL01   78 3HED
ATOMNAME BDL+1    0 MG  
ATOMNAME BDL+1    1  CHA
ATOMNAME BDL+1    2  CHB
ATOMNAME BDL+1    3  CHC
ATOMNAME BDL+1    4  CHD
ATOMNAME BDL+1    5  HHB
ATOMNAME BDL+1    6  HHC
ATOMNAME BDL+1    7  HHD
ATOMNAME BDL+1    8  N A
ATOMNAME BDL+1    9  C1A
ATOMNAME BDL+1   10  C2A
ATOMNAME BDL+1   11  C3A
ATOMNAME BDL+1   12  C4A
ATOMNAME BDL+1   13  CMA
ATOMNAME BDL+1   14  CAA
ATOMNAME BDL+1   15  CBA
ATOMNAME BDL+1   16  CGA
ATOMNAME BDL+1   17  O1A
ATOMNAME BDL+1   18  O2A
ATOMNAME BDL+1   19 1HMA
ATOMNAME BDL+1   20 2HMA
ATOMNAME BDL+1   21 3HMA
ATOMNAME BDL+1   22  H2A
ATOMNAME BDL+1   23  H3A
ATOMNAME BDL+1   24 1HAA
ATOMNAME BDL+1   25 2HAA
ATOMNAME BDL+1   26 1HBA
ATOMNAME BDL+1   27 2HBA
ATOMNAME BDL+1   28  N B
ATOMNAME BDL+1   29  C1B
ATOMNAME BDL+1   30  C2B
ATOMNAME BDL+1   31  C3B
ATOMNAME BDL+1   32  C4B
ATOMNAME BDL+1   33  CMB
ATOMNAME BDL+1   34  CAB
ATOMNAME BDL+1   35  CBB
ATOMNAME BDL+1   36  OBB
ATOMNAME BDL+1   37 1HMB
ATOMNAME BDL+1   38 2HMB
ATOMNAME BDL+1   39 3HMB
ATOMNAME BDL+1   40 1HBB
ATOMNAME BDL+1   41 2HBB
ATOMNAME BDL+1   42 3HBB
ATOMNAME BDL+1   43  N C
ATOMNAME BDL+1   44  C1C
ATOMNAME BDL+1   45  C2C
ATOMNAME BDL+1   46  C3C
ATOMNAME BDL+1   47  C4C
ATOMNAME BDL+1   48  CMC
ATOMNAME BDL+1   49  CAC
ATOMNAME BDL+1   50  CBC
ATOMNAME BDL+1   51 1HMC
ATOMNAME BDL+1   52 2HMC
ATOMNAME BDL+1   53 3HMC
ATOMNAME BDL+1   54  HAC
ATOMNAME BDL+1   55  H2C
ATOMNAME BDL+1   56 1HBC
ATOMNAME BDL+1   57 2HBC
ATOMNAME BDL+1   58 3HBC
ATOMNAME BDL+1   59  N D
ATOMNAME BDL+1   60  C1D
ATOMNAME BDL+1   61  C2D
ATOMNAME BDL+1   62  C3D
ATOMNAME BDL+1   63  C4D
ATOMNAME BDL+1   64  CMD
ATOMNAME BDL+1   65  CAD
ATOMNAME BDL+1   66  OBD
ATOMNAME BDL+1   67  CBD
ATOMNAME BDL+1   68  CGD
ATOMNAME BDL+1   69  O1D
ATOMNAME BDL+1   70  O2D
ATOMNAME BDL+1   71  CED
ATOMNAME BDL+1   72 1HMD
ATOMNAME BDL+1   73 2HMD
ATOMNAME BDL+1   74 3HMD
ATOMNAME BDL+1   75  HBD
ATOMNAME BDL+1   76 1HED
ATOMNAME BDL+1   77 2HED
ATOMNAME BDL+1   78 3HED



#Parameter file for BDL
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   BDL01      0
PROTON   BDL+1      -1
PKA      BDL01      0.0
PKA      BDL+1      40.0
ELECTRON BDL01      0
ELECTRON BDL+1      0
EM       BDL01      0.0
EM       BDL+1      0.0
RXN      BDL01      -6.94 # 1/2 of existing value
RXN      BDL+1      -4.50 # 1/2 of existing value

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  BDLBK  C1  sp2       0     O2A 0     C2 
CONNECT  BDLBK  C2  sp2       0     C1  0     C3 
CONNECT  BDLBK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  BDLBK  C4  s         0     C3 
CONNECT  BDLBK  C5  s         0     C3 

#BDL01----------------------------------------------------------------
CONNECT  BDL01 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  BDL01  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  BDL01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  BDL01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  BDL01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  BDL01  HHB s         0     CHB
CONNECT  BDL01  HHC s         0     CHC
CONNECT  BDL01  HHD s         0     CHD

#Group N A
CONNECT  BDL01  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  BDL01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  BDL01  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  BDL01  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  BDL01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  BDL01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  BDL01  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  BDL01  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  BDL01  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  BDL01  O1A s         0     CGA 
CONNECT  BDL01  O2A sp3       0     CGA 0     C1 

CONNECT  BDL01 1HMA s         0     CMA
CONNECT  BDL01 2HMA s         0     CMA
CONNECT  BDL01 3HMA s         0     CMA
CONNECT  BDL01  H2A s         0     C2A
CONNECT  BDL01  H3A s         0     C3A
CONNECT  BDL01 1HAA s         0     CAA
CONNECT  BDL01 2HAA s         0     CAA
CONNECT  BDL01 1HBA s         0     CBA
CONNECT  BDL01 2HBA s         0     CBA

#Group N B
CONNECT  BDL01  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  BDL01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  BDL01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  BDL01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  BDL01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  BDL01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  BDL01  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  BDL01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  BDL01  OBB s         0     CAB

CONNECT  BDL01 1HMB s         0     CMB
CONNECT  BDL01 2HMB s         0     CMB
CONNECT  BDL01 3HMB s         0     CMB
CONNECT  BDL01 1HBB s         0     CBB
CONNECT  BDL01 2HBB s         0     CBB
CONNECT  BDL01 3HBB s         0     CBB

#Group N C
CONNECT  BDL01  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  BDL01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  BDL01  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  BDL01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  BDL01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  BDL01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  BDL01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  BDL01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  BDL01 1HMC s         0     CMC
CONNECT  BDL01 2HMC s         0     CMC
CONNECT  BDL01 3HMC s         0     CMC
CONNECT  BDL01  HAC s         0     CAC
CONNECT  BDL01  H2C s         0     C2C
CONNECT  BDL01 1HBC s         0     CBC
CONNECT  BDL01 2HBC s         0     CBC
CONNECT  BDL01 3HBC s         0     CBC


#Group N D
CONNECT  BDL01  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  BDL01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  BDL01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  BDL01  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  BDL01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  BDL01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  BDL01  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  BDL01  OBD s         0     CAD 
CONNECT  BDL01  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  BDL01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  BDL01  O1D s         0     CGD 
CONNECT  BDL01  O2D sp2       0     CGD 0     CED
CONNECT  BDL01  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  BDL01 1HMD s         0     CMD
CONNECT  BDL01 2HMD s         0     CMD
CONNECT  BDL01 3HMD s         0     CMD
CONNECT  BDL01  HBD s         0     CBD
CONNECT  BDL01 1HED s         0     CED
CONNECT  BDL01 2HED s         0     CED
CONNECT  BDL01 3HED s         0     CED


#BDL+1 ---------------------------------------------------------------
CONNECT  BDL+1 MG   ion       0     N A 0     N B 0     N C 0     N D
CONNECT  BDL+1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  BDL+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  BDL+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  BDL+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  BDL+1  HHB s         0     CHB
CONNECT  BDL+1  HHC s         0     CHC
CONNECT  BDL+1  HHD s         0     CHD

#Group N A
CONNECT  BDL+1  N A sp2       0    MG   0     C1A 0     C4A
CONNECT  BDL+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  BDL+1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  BDL+1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  BDL+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  BDL+1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  BDL+1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  BDL+1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  BDL+1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  BDL+1  O1A s         0     CGA 
CONNECT  BDL+1  O2A sp3       0     CGA 0     C1 

CONNECT  BDL+1 1HMA s         0     CMA
CONNECT  BDL+1 2HMA s         0     CMA
CONNECT  BDL+1 3HMA s         0     CMA
CONNECT  BDL+1  H2A s         0     C2A
CONNECT  BDL+1  H3A s         0     C3A
CONNECT  BDL+1 1HAA s         0     CAA
CONNECT  BDL+1 2HAA s         0     CAA
CONNECT  BDL+1 1HBA s         0     CBA
CONNECT  BDL+1 2HBA s         0     CBA

#Group N B
CONNECT  BDL+1  N B sp2       0    MG   0     C1B 0     C4B
CONNECT  BDL+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  BDL+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  BDL+1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  BDL+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  BDL+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  BDL+1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  BDL+1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  BDL+1  OBB s         0     CAB

CONNECT  BDL+1 1HMB s         0     CMB
CONNECT  BDL+1 2HMB s         0     CMB
CONNECT  BDL+1 3HMB s         0     CMB
CONNECT  BDL+1 1HBB s         0     CBB
CONNECT  BDL+1 2HBB s         0     CBB
CONNECT  BDL+1 3HBB s         0     CBB

#Group N C
CONNECT  BDL+1  N C sp2       0    MG   0     C1C 0     C4C
CONNECT  BDL+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  BDL+1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  BDL+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  BDL+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  BDL+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  BDL+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  BDL+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  BDL+1 1HMC s         0     CMC
CONNECT  BDL+1 2HMC s         0     CMC
CONNECT  BDL+1 3HMC s         0     CMC
CONNECT  BDL+1  HAC s         0     CAC
CONNECT  BDL+1  H2C s         0     C2C
CONNECT  BDL+1 1HBC s         0     CBC
CONNECT  BDL+1 2HBC s         0     CBC
CONNECT  BDL+1 3HBC s         0     CBC


#Group N D
CONNECT  BDL+1  N D sp2       0    MG   0     C1D 0     C4D
CONNECT  BDL+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  BDL+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  BDL+1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  BDL+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  BDL+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  BDL+1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  BDL+1  OBD s         0     CAD 
CONNECT  BDL+1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  BDL+1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  BDL+1  O1D s         0     CGD 
CONNECT  BDL+1  O2D sp2       0     CGD 0     CED
CONNECT  BDL+1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  BDL+1 1HMD s         0     CMD
CONNECT  BDL+1 2HMD s         0     CMD
CONNECT  BDL+1 3HMD s         0     CMD
CONNECT  BDL+1  HBD s         0     CBD
CONNECT  BDL+1 1HED s         0     CED
CONNECT  BDL+1 2HED s         0     CED
CONNECT  BDL+1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   BDL   MG   1.45
RADIUS   BDL    N A 1.50
RADIUS   BDL    N B 1.50
RADIUS   BDL    N C 1.50
RADIUS   BDL    N D 1.50

RADIUS   BDL    C1  1.80
RADIUS   BDL    C2  1.80
RADIUS   BDL    C3  1.80 
RADIUS   BDL    C4  1.80
RADIUS   BDL    C5  1.80
RADIUS   BDL    CHA 1.80
RADIUS   BDL    CHB 1.80
RADIUS   BDL    CHC 1.80
RADIUS   BDL    CHD 1.80
RADIUS   BDL    C1A 1.80
RADIUS   BDL    C2A 1.80
RADIUS   BDL    C3A 1.80
RADIUS   BDL    C4A 1.80
RADIUS   BDL    CMA 1.80
RADIUS   BDL    CAA 1.80
RADIUS   BDL    CBA 1.80
RADIUS   BDL    CGA 1.80
RADIUS   BDL    C1B 1.80
RADIUS   BDL    C2B 1.80
RADIUS   BDL    C3B 1.80
RADIUS   BDL    C4B 1.80
RADIUS   BDL    CMB 1.80
RADIUS   BDL    CAB 1.80
RADIUS   BDL    CBB 1.80
RADIUS   BDL    C1C 1.80
RADIUS   BDL    C2C 1.80
RADIUS   BDL    C3C 1.80
RADIUS   BDL    C4C 1.80
RADIUS   BDL    CMC 1.80
RADIUS   BDL    CAC 1.80
RADIUS   BDL    CBC 1.80
RADIUS   BDL    C1D 1.80
RADIUS   BDL    C2D 1.80
RADIUS   BDL    C3D 1.80
RADIUS   BDL    C4D 1.80
RADIUS   BDL    CMD 1.80
RADIUS   BDL    CAD 1.80
RADIUS   BDL    CBD 1.80
RADIUS   BDL    CGD 1.80
RADIUS   BDL    CED 1.80

RADIUS   BDL    O1A 1.60
RADIUS   BDL    O2A 1.60
RADIUS   BDL    OBB 1.60
RADIUS   BDL    OBD 1.60
RADIUS   BDL    O1D 1.60
RADIUS   BDL    O2D 1.60

RADIUS   BDL    HHB 1.20
RADIUS   BDL    HHC 1.20
RADIUS   BDL    HHD 1.20
RADIUS   BDL   1HMA 1.20
RADIUS   BDL   2HMA 1.20
RADIUS   BDL   3HMA 1.20
RADIUS   BDL    H2A 1.20
RADIUS   BDL    H3A 1.20
RADIUS   BDL   1HAA 1.20
RADIUS   BDL   2HAA 1.20
RADIUS   BDL   1HBA 1.20
RADIUS   BDL   2HBA 1.20
RADIUS   BDL   1HMB 1.20
RADIUS   BDL   2HMB 1.20
RADIUS   BDL   3HMB 1.20
RADIUS   BDL   1HBB 1.20
RADIUS   BDL   2HBB 1.20
RADIUS   BDL   3HBB 1.20
RADIUS   BDL   1HMC 1.20
RADIUS   BDL   2HMC 1.20
RADIUS   BDL   3HMC 1.20
RADIUS   BDL    HAC 1.20
RADIUS   BDL    H2C 1.20
RADIUS   BDL   1HBC 1.20
RADIUS   BDL   2HBC 1.20
RADIUS   BDL   3HBC 1.20
RADIUS   BDL   1HMD 1.20
RADIUS   BDL   2HMD 1.20
RADIUS   BDL   3HMD 1.20
RADIUS   BDL    HBD 1.20
RADIUS   BDL   1HED 1.20
RADIUS   BDL   2HED 1.20
RADIUS   BDL   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   BDLBK  C1    0.000
CHARGE   BDLBK  C2    0.000
CHARGE   BDLBK  C3    0.000 
CHARGE   BDLBK  C4    0.000
CHARGE   BDLBK  C5    0.000
#BDL01---------------------
CHARGE   BDL01  CHB  -0.016
CHARGE   BDL01  HHB   0.000
CHARGE   BDL01  C1B  -0.008
CHARGE   BDL01  C2B  -0.041
CHARGE   BDL01  CMB  -0.291
CHARGE   BDL01 1HMB   0.097
CHARGE   BDL01 2HMB   0.097
CHARGE   BDL01 3HMB   0.097
CHARGE   BDL01  C3B  -0.044
CHARGE   BDL01  CAB   0.220
CHARGE   BDL01  CBB  -0.291
CHARGE   BDL01 1HBB   0.097
CHARGE   BDL01 2HBB   0.097
CHARGE   BDL01 3HBB   0.097
CHARGE   BDL01  OBB  -0.287
CHARGE   BDL01  C4B  -0.019
CHARGE   BDL01  N B  -0.208
CHARGE   BDL01  CHC   0.017
CHARGE   BDL01  HHC   0.000
CHARGE   BDL01  C1C  -0.024
CHARGE   BDL01  C2C  -0.097
CHARGE   BDL01  H2C   0.097
CHARGE   BDL01  CMC  -0.291
CHARGE   BDL01 1HMC   0.097
CHARGE   BDL01 2HMC   0.097
CHARGE   BDL01 3HMC   0.097
CHARGE   BDL01  C3C   0.000
CHARGE   BDL01  CAC  -0.097
CHARGE   BDL01  HAC   0.097
CHARGE   BDL01  CBC  -0.291
CHARGE   BDL01 1HBC   0.097
CHARGE   BDL01 2HBC   0.097
CHARGE   BDL01 3HBC   0.097
CHARGE   BDL01  C4C  -0.023
CHARGE   BDL01  N C  -0.054
CHARGE   BDL01  CHD   0.010
CHARGE   BDL01  HHD   0.000
CHARGE   BDL01  C1D  -0.008
CHARGE   BDL01  C2D  -0.009
CHARGE   BDL01  CMD  -0.291
CHARGE   BDL01 1HMD   0.097
CHARGE   BDL01 2HMD   0.097
CHARGE   BDL01 3HMD   0.097
CHARGE   BDL01  C3D  -0.047
CHARGE   BDL01  CAD   0.213
CHARGE   BDL01  OBD  -0.269
CHARGE   BDL01  CBD  -0.097
CHARGE   BDL01  HBD   0.097
CHARGE   BDL01  CGD   0.700
CHARGE   BDL01  O1D  -0.350
CHARGE   BDL01  O2D  -0.350
CHARGE   BDL01  CED  -0.291
CHARGE   BDL01 1HED   0.097
CHARGE   BDL01 2HED   0.097
CHARGE   BDL01 3HED   0.097
CHARGE   BDL01  C4D   0.007
CHARGE   BDL01  N D  -0.224
CHARGE   BDL01  CHA  -0.072
CHARGE   BDL01  C1A   0.008
CHARGE   BDL01  C2A  -0.097
CHARGE   BDL01  H2A   0.097
CHARGE   BDL01  CAA  -0.194
CHARGE   BDL01 1HAA   0.097
CHARGE   BDL01 2HAA   0.097
CHARGE   BDL01  CBA  -0.194
CHARGE   BDL01 1HBA   0.097
CHARGE   BDL01 2HBA   0.097
CHARGE   BDL01  CGA   0.700
CHARGE   BDL01  O1A  -0.350
CHARGE   BDL01  O2A  -0.350
CHARGE   BDL01  C3A  -0.097
CHARGE   BDL01  H3A   0.097
CHARGE   BDL01  CMA  -0.291
CHARGE   BDL01 1HMA   0.097
CHARGE   BDL01 2HMA   0.097
CHARGE   BDL01 3HMA   0.097
CHARGE   BDL01  C4A  -0.022
CHARGE   BDL01  N A  -0.101
CHARGE   BDL01 MG     1.001
#BDL+1 --------------------
CHARGE   BDL+1  CHB   0.010
CHARGE   BDL+1  HHB   0.000
CHARGE   BDL+1  C1B   0.039
CHARGE   BDL+1  C2B   0.000
CHARGE   BDL+1  CMB  -0.145
CHARGE   BDL+1 1HMB   0.048
CHARGE   BDL+1 2HMB   0.048
CHARGE   BDL+1 3HMB   0.048
CHARGE   BDL+1  C3B  -0.006
CHARGE   BDL+1  CAB   0.110
CHARGE   BDL+1  CBB  -0.146
CHARGE   BDL+1 1HBB   0.048
CHARGE   BDL+1 2HBB   0.048
CHARGE   BDL+1 3HBB   0.048
CHARGE   BDL+1  OBB  -0.138
CHARGE   BDL+1  C4B   0.050
CHARGE   BDL+1  N B  -0.099
CHARGE   BDL+1  CHC   0.007
CHARGE   BDL+1  HHC   0.000
CHARGE   BDL+1  C1C   0.026
CHARGE   BDL+1  C2C  -0.048
CHARGE   BDL+1  H2C   0.048
CHARGE   BDL+1  CMC  -0.145
CHARGE   BDL+1 1HMC   0.048
CHARGE   BDL+1 2HMC   0.048
CHARGE   BDL+1 3HMC   0.048
CHARGE   BDL+1  C3C   0.000
CHARGE   BDL+1  CAC  -0.048
CHARGE   BDL+1  HAC   0.048
CHARGE   BDL+1  CBC  -0.146
CHARGE   BDL+1 1HBC   0.048
CHARGE   BDL+1 2HBC   0.048
CHARGE   BDL+1 3HBC   0.048
CHARGE   BDL+1  C4C   0.049
CHARGE   BDL+1  N C  -0.020
CHARGE   BDL+1  CHD   0.020
CHARGE   BDL+1  HHD   0.000
CHARGE   BDL+1  C1D   0.031
CHARGE   BDL+1  C2D   0.013
CHARGE   BDL+1  CMD  -0.145
CHARGE   BDL+1 1HMD   0.048
CHARGE   BDL+1 2HMD   0.049
CHARGE   BDL+1 3HMD   0.048
CHARGE   BDL+1  C3D  -0.013
CHARGE   BDL+1  CAD   0.106
CHARGE   BDL+1  OBD  -0.131
CHARGE   BDL+1  CBD  -0.048
CHARGE   BDL+1  HBD   0.049
CHARGE   BDL+1  CGD   0.350
CHARGE   BDL+1  O1D  -0.175
CHARGE   BDL+1  O2D  -0.175
CHARGE   BDL+1  CED  -0.145
CHARGE   BDL+1 1HED   0.048
CHARGE   BDL+1 2HED   0.049
CHARGE   BDL+1 3HED   0.048
CHARGE   BDL+1  C4D   0.050
CHARGE   BDL+1  N D  -0.106
CHARGE   BDL+1  CHA  -0.033
CHARGE   BDL+1  C1A   0.032
CHARGE   BDL+1  C2A  -0.048
CHARGE   BDL+1  H2A   0.049
CHARGE   BDL+1  CAA  -0.097
CHARGE   BDL+1 1HAA   0.048
CHARGE   BDL+1 2HAA   0.049
CHARGE   BDL+1  CBA  -0.097
CHARGE   BDL+1 1HBA   0.048
CHARGE   BDL+1 2HBA   0.049
CHARGE   BDL+1  CGA   0.350
CHARGE   BDL+1  O1A  -0.175
CHARGE   BDL+1  O2A  -0.175
CHARGE   BDL+1  C3A  -0.048
CHARGE   BDL+1  H3A   0.049
CHARGE   BDL+1  CMA  -0.145
CHARGE   BDL+1 1HMA   0.049
CHARGE   BDL+1 2HMA   0.048
CHARGE   BDL+1 3HMA   0.049
CHARGE   BDL+1  C4A   0.043
CHARGE   BDL+1  N A  -0.040
CHARGE   BDL+1 MG     0.502

#4.Rotomer
#23456789A123456789B123456789CEND
